3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide

C23H23N5O3S — CID 10765919

IUPAC3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)cc3)C2=O)c1
InChIInChI=1S/C23H23N5O3S/c24-22(25)19-3-1-2-16(14-19)15-28-13-10-21(23(28)29)27-32(30,31)20-6-4-17(5-7-20)18-8-11-26-12-9-18/h1-9,11-12,14,21,27H,10,13,15H2,(H3,24,25)/t21-/m0/s1
InChIKeyJYJBKTYIKVXOEX-NRFANRHFSA-N
MW449.54 g/mol
LogP2.11
Rot. Bonds7

About 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide

3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 10765919) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID10765919
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)cc3)C2=O)c1
InChIInChI=1S/C23H23N5O3S/c24-22(25)19-3-1-2-16(14-19)15-28-13-10-21(23(28)29)27-32(30,31)20-6-4-17(5-7-20)18-8-11-26-12-9-18/h1-9,11-12,14,21,27H,10,13,15H2,(H3,24,25)/t21-/m0/s1
InChIKeyJYJBKTYIKVXOEX-NRFANRHFSA-N
XLogP2.11
TPSA129.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 10765919) is 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc(-c4ccncc4)cc3)C2=O)c1.
What is the InChIKey of 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is JYJBKTYIKVXOEX-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O3S/c24-22(25)19-3-1-2-16(14-19)15-28-13-10-21(23(28)29)27-32(30,31)20-6-4-17(5-7-20)18-8-11-26-12-9-18/h1-9,11-12,14,21,27H,10,13,15H2,(H3,24,25)/t21-/m0/s1.
What are the key properties of 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide?
3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 449.54 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-2-oxo-3-[(4-pyridin-4-ylphenyl)sulfonylamino]pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 10765919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).